(4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide

C17H20ClN3O4S3 — CID 50831406

IUPAC(4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)NCCc2csc(C)n2)cc1Cl
InChIInChI=1S/C17H20ClN3O4S3/c1-11-20-12(8-27-11)5-6-19-17(22)15-9-26-10-21(15)28(23,24)13-3-4-16(25-2)14(18)7-13/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,22)/t15-/m1/s1
InChIKeyPUAXFOKWSVFEMB-OAHLLOKOSA-N
MW462.02 g/mol
LogP2.54
Rot. Bonds7

About (4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide

(4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 50831406) has the molecular formula C17H20ClN3O4S3 and a molecular weight of 462.02 g/mol. Its IUPAC name is (4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID50831406
Molecular FormulaC17H20ClN3O4S3
Molecular Weight462.02 g/mol
Exact Mass461.03
IUPAC Name(4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)NCCc2csc(C)n2)cc1Cl
InChIInChI=1S/C17H20ClN3O4S3/c1-11-20-12(8-27-11)5-6-19-17(22)15-9-26-10-21(15)28(23,24)13-3-4-16(25-2)14(18)7-13/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,22)/t15-/m1/s1
InChIKeyPUAXFOKWSVFEMB-OAHLLOKOSA-N
XLogP2.54
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[4-(propanoylamino)phenyl]sulfonyl-1,3-thiazolidine-4-carboxamide
CID 75554377
(2R)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine-2-carboxamide
CID 50831255
(2R)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 50831293
(4S)-3-benzylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 20973510
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 75554450
(4S)-3-(cyclopentanecarbonyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 97221660
1-(4-methoxyphenyl)sulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 75554182
(4S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(pyridine-3-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 50831331
(4S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 50831379
(4S)-3-(2-ethylphenyl)sulfonyl-N-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 46390038
4-chloro-2-methoxy-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 47451724
3-chloro-4-methoxy-N-[2-[2-(methoxymethyl)-1,3-thiazol-4-yl]ethyl]benzenesulfonamide
CID 110398411

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide (CID 50831406) is (4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)NCCc2csc(C)n2)cc1Cl.
What is the InChIKey of (4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is PUAXFOKWSVFEMB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20ClN3O4S3/c1-11-20-12(8-27-11)5-6-19-17(22)15-9-26-10-21(15)28(23,24)13-3-4-16(25-2)14(18)7-13/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,22)/t15-/m1/s1.
What are the key properties of (4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide?
(4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 462.02 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(3-chloro-4-methoxyphenyl)sulfonyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 50831406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).